#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:50:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212078
loop_
_publ_author_name
'Wen, Gui-Lin'
'Wang, Yao-Yu'
'Zhang, Wei-Hong'
'Ren, Chen'
'Liu, Rui-Ting'
'Shi, Qi-Zhen'
_publ_section_title
;
 Self-assembled coordination polymers of V-shaped bis(pyridyl)thiadiazole
 dependent upon the spacer length and flexibility of aliphatic
 dicarboxylate ligands
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1238
_journal_paper_doi               10.1039/b919381m
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C15 H16 Cu N4 O7 S'
_chemical_formula_weight         459.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.343(3)
_cell_angle_beta                 108.875(3)
_cell_angle_gamma                109.516(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9863(17)
_cell_length_b                   10.0916(18)
_cell_length_c                   11.218(2)
_cell_measurement_temperature    296(2)
_cell_volume                     899.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4541
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7073
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+0.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2433
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919381m.txt
_cod_data_source_block           xb2547m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.5000 0.5000 0.02028(17) Uani 1 2 d S
Cu2 Cu 0.5000 1.0000 0.5000 0.02373(18) Uani 1 2 d S
S1 S 0.18147(13) 0.25142(10) -0.04539(9) 0.0315(2) Uani 1 1 d .
N1 N 0.4054(4) 0.0303(3) -0.3646(3) 0.0245(6) Uani 1 1 d .
N2 N 0.0390(3) 0.3963(3) 0.3622(2) 0.0229(6) Uani 1 1 d .
N3 N 0.1873(4) 0.0731(3) 0.1136(3) 0.0324(7) Uani 1 1 d .
N4 N 0.2308(4) 0.0252(3) 0.0212(3) 0.0312(7) Uani 1 1 d .
O1 O 0.4945(3) 0.8101(2) 0.5467(2) 0.0279(6) Uani 1 1 d .
O2 O 0.2194(3) 0.6971(3) 0.5041(2) 0.0299(6) Uani 1 1 d .
O3 O 0.3989(4) 0.5152(3) 0.8012(2) 0.0527(8) Uani 1 1 d .
O4 O 0.1591(3) 0.4413(2) 0.6393(2) 0.0268(5) Uani 1 1 d .
O5 O 0.2003(4) 0.9085(3) 0.3539(2) 0.0454(7) Uani 1 1 d D
H5WA H 0.1561 0.8502 0.3954 0.068 Uiso 1 1 d RD
H5WB H 0.2079 0.8672 0.2938 0.068 Uiso 1 1 d RD
C1 C 0.2332(4) 0.1074(3) -0.0687(3) 0.0249(8) Uani 1 1 d .
C2 C 0.1583(4) 0.1911(4) 0.0932(3) 0.0261(8) Uani 1 1 d .
C3 C 0.1142(4) 0.2628(4) 0.1833(3) 0.0251(8) Uani 1 1 d .
C4 C 0.3160(5) 0.5075(4) 0.6879(3) 0.0291(8) Uani 1 1 d .
C5 C 0.0587(5) 0.4567(4) 0.2595(3) 0.0307(8) Uani 1 1 d .
H5 H 0.0465 0.5443 0.2488 0.037 Uiso 1 1 calc R
C6 C 0.2859(4) 0.0777(4) -0.1751(3) 0.0247(8) Uani 1 1 d .
C7 C 0.3695(4) 0.7035(3) 0.5457(3) 0.0238(8) Uani 1 1 d .
C8 C 0.0909(4) 0.1994(4) 0.2894(3) 0.0260(8) Uani 1 1 d .
H8 H 0.1014 0.1115 0.3023 0.031 Uiso 1 1 calc R
C9 C 0.3683(4) -0.0166(4) -0.1659(3) 0.0266(8) Uani 1 1 d .
H9 H 0.3844 -0.0660 -0.0960 0.032 Uiso 1 1 calc R
C10 C 0.0964(5) 0.3941(4) 0.1691(3) 0.0300(8) Uani 1 1 d .
H10 H 0.1099 0.4392 0.0993 0.036 Uiso 1 1 calc R
C11 C 0.4270(4) -0.0374(4) -0.2616(3) 0.0281(8) Uani 1 1 d .
H11 H 0.4836 -0.1007 -0.2541 0.034 Uiso 1 1 calc R
C12 C 0.0526(4) 0.2683(4) 0.3739(3) 0.0250(8) Uani 1 1 d .
H12 H 0.0349 0.2241 0.4433 0.030 Uiso 1 1 calc R
C13 C 0.4105(4) 0.5773(4) 0.5993(3) 0.0302(8) Uani 1 1 d .
H13A H 0.5305 0.6079 0.6457 0.036 Uiso 1 1 calc R
H13B H 0.3844 0.5068 0.5292 0.036 Uiso 1 1 calc R
C14 C 0.2597(5) 0.1464(4) -0.2827(3) 0.0312(8) Uani 1 1 d .
H14 H 0.2022 0.2093 -0.2926 0.037 Uiso 1 1 calc R
C15 C 0.3204(5) 0.1193(4) -0.3741(3) 0.0316(9) Uani 1 1 d .
H15 H 0.3018 0.1649 -0.4463 0.038 Uiso 1 1 calc R
O6 O 0.3808(4) 0.6102(3) 0.0346(3) 0.0601(9) Uani 1 1 d D
H6WA H 0.3812 0.5839 -0.0359 0.090 Uiso 1 1 d RD
H6WB H 0.4387 0.5758 0.0895 0.090 Uiso 1 1 d RD
O7 O 0.2089(4) 0.7521(3) 0.1213(3) 0.0561(8) Uani 1 1 d D
H7WB H 0.2632 0.7228 0.0876 0.084 Uiso 1 1 d RD
H7WA H 0.1878 0.8190 0.0859 0.084 Uiso 1 1 d RD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cu1 O4 180.000(1) . 2_566
O4 Cu1 N2 87.40(10) . 2_566
O4 Cu1 N2 92.60(10) 2_566 2_566
O4 Cu1 N2 92.60(10) . .
O4 Cu1 N2 87.40(10) 2_566 .
N2 Cu1 N2 180.000(1) 2_566 .
O4 Cu1 O2 91.48(9) . 2_566
O4 Cu1 O2 88.52(9) 2_566 2_566
N2 Cu1 O2 90.06(10) 2_566 2_566
N2 Cu1 O2 89.94(10) . 2_566
O4 Cu1 O2 88.52(9) . .
O4 Cu1 O2 91.48(9) 2_566 .
N2 Cu1 O2 89.94(10) 2_566 .
N2 Cu1 O2 90.06(10) . .
O2 Cu1 O2 180.00(11) 2_566 .
O1 Cu2 O1 180.000(1) . 2_676
O1 Cu2 N1 91.43(10) . 1_566
O1 Cu2 N1 88.57(10) 2_676 1_566
O1 Cu2 N1 88.57(10) . 2_665
O1 Cu2 N1 91.43(10) 2_676 2_665
N1 Cu2 N1 180.000(1) 1_566 2_665
O1 Cu2 O5 93.25(9) . .
O1 Cu2 O5 86.75(9) 2_676 .
N1 Cu2 O5 85.32(10) 1_566 .
N1 Cu2 O5 94.68(10) 2_665 .
C1 S1 C2 87.33(16) . .
C11 N1 C15 117.5(3) . .
C11 N1 Cu2 120.8(2) . 1_544
C15 N1 Cu2 121.6(2) . 1_544
C5 N2 C12 117.7(3) . .
C5 N2 Cu1 121.0(2) . .
C12 N2 Cu1 121.1(2) . .
C2 N3 N4 112.8(3) . .
C1 N4 N3 112.6(3) . .
C7 O1 Cu2 128.8(2) . .
C7 O2 Cu1 122.9(2) . .
C4 O4 Cu1 125.5(2) . .
Cu2 O5 H5WA 100.9 . .
Cu2 O5 H5WB 101.0 . .
H5WA O5 H5WB 110.2 . .
N4 C1 C6 121.1(3) . .
N4 C1 S1 113.9(2) . .
C6 C1 S1 125.0(3) . .
N3 C2 C3 121.6(3) . .
N3 C2 S1 113.4(2) . .
C3 C2 S1 125.0(3) . .
C10 C3 C8 117.8(3) . .
C10 C3 C2 122.7(3) . .
C8 C3 C2 119.5(3) . .
O3 C4 O4 124.1(3) . .
O3 C4 C13 117.9(3) . .
O4 C4 C13 118.0(3) . .
N2 C5 C10 122.6(3) . .
N2 C5 H5 118.7 . .
C10 C5 H5 118.7 . .
C9 C6 C14 118.7(3) . .
C9 C6 C1 119.5(3) . .
C14 C6 C1 121.9(3) . .
O2 C7 O1 124.6(3) . .
O2 C7 C13 119.9(3) . .
O1 C7 C13 115.5(3) . .
C12 C8 C3 119.1(3) . .
C12 C8 H8 120.5 . .
C3 C8 H8 120.5 . .
C6 C9 C11 119.4(3) . .
C6 C9 H9 120.3 . .
C11 C9 H9 120.3 . .
C5 C10 C3 119.4(3) . .
C5 C10 H10 120.3 . .
C3 C10 H10 120.3 . .
N1 C11 C9 122.4(3) . .
N1 C11 H11 118.8 . .
C9 C11 H11 118.8 . .
N2 C12 C8 123.4(3) . .
N2 C12 H12 118.3 . .
C8 C12 H12 118.3 . .
C7 C13 C4 114.4(3) . .
C7 C13 H13A 108.7 . .
C4 C13 H13A 108.7 . .
C7 C13 H13B 108.7 . .
C4 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C15 C14 C6 118.5(3) . .
C15 C14 H14 120.7 . .
C6 C14 H14 120.7 . .
N1 C15 C14 123.4(3) . .
N1 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
H6WA O6 H6WB 108.1 . .
H7WB O7 H7WA 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.992(2) .
Cu1 O4 1.992(2) 2_566
Cu1 N2 2.045(3) 2_566
Cu1 N2 2.045(3) .
Cu1 O2 2.273(2) 2_566
Cu1 O2 2.273(2) .
Cu2 O1 1.979(2) .
Cu2 O1 1.979(2) 2_676
Cu2 N1 2.032(3) 1_566
Cu2 N1 2.032(3) 2_665
Cu2 O5 2.501(3) .
S1 C1 1.709(3) .
S1 C2 1.723(3) .
N1 C11 1.338(4) .
N1 C15 1.345(4) .
N1 Cu2 2.032(3) 1_544
N2 C5 1.341(4) .
N2 C12 1.342(4) .
N3 C2 1.307(4) .
N3 N4 1.359(4) .
N4 C1 1.311(4) .
O1 C7 1.266(4) .
O2 C7 1.255(4) .
O3 C4 1.235(4) .
O4 C4 1.265(4) .
O5 H5WA 0.8282 .
O5 H5WB 0.8234 .
C1 C6 1.482(4) .
C2 C3 1.465(5) .
C3 C10 1.390(5) .
C3 C8 1.397(5) .
C4 C13 1.537(5) .
C5 C10 1.378(5) .
C5 H5 0.9300 .
C6 C9 1.373(5) .
C6 C14 1.389(5) .
C7 C13 1.516(5) .
C8 C12 1.365(5) .
C8 H8 0.9300 .
C9 C11 1.383(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.371(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O6 H6WA 0.8344 .
O6 H6WB 0.8291 .
O7 H7WB 0.8263 .
O7 H7WA 0.8307 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7WA N4 0.83 2.16 2.951(4) 159.2 1_565
O7 H7WB O6 0.83 1.99 2.796(4) 164.5 .
O6 H6WB O3 0.83 2.06 2.873(4) 168.7 2_666
O6 H6WA O3 0.83 2.02 2.855(4) 175.2 1_554
O5 H5WB O7 0.82 2.26 3.077(4) 175.8 .
O5 H5WA O2 0.83 2.09 2.742(3) 135.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O4 Cu1 N2 C5 -136.8(3) .
O4 Cu1 N2 C5 43.2(3) 2_566
N2 Cu1 N2 C5 -124(100) 2_566
O2 Cu1 N2 C5 131.7(3) 2_566
O2 Cu1 N2 C5 -48.3(3) .
O4 Cu1 N2 C12 40.4(3) .
O4 Cu1 N2 C12 -139.6(3) 2_566
N2 Cu1 N2 C12 53(100) 2_566
O2 Cu1 N2 C12 -51.1(3) 2_566
O2 Cu1 N2 C12 128.9(3) .
C2 N3 N4 C1 -0.4(4) .
O1 Cu2 O1 C7 16(100) 2_676
N1 Cu2 O1 C7 59.6(3) 1_566
N1 Cu2 O1 C7 -120.4(3) 2_665
O5 Cu2 O1 C7 -25.8(3) .
O4 Cu1 O2 C7 23.6(2) .
O4 Cu1 O2 C7 -156.4(2) 2_566
N2 Cu1 O2 C7 111.0(2) 2_566
N2 Cu1 O2 C7 -69.0(2) .
O2 Cu1 O2 C7 -16(100) 2_566
O4 Cu1 O4 C4 -135(100) 2_566
N2 Cu1 O4 C4 -92.4(3) 2_566
N2 Cu1 O4 C4 87.6(3) .
O2 Cu1 O4 C4 177.6(3) 2_566
O2 Cu1 O4 C4 -2.4(3) .
N3 N4 C1 C6 176.9(3) .
N3 N4 C1 S1 0.0(4) .
C2 S1 C1 N4 0.2(3) .
C2 S1 C1 C6 -176.5(3) .
N4 N3 C2 C3 -178.3(3) .
N4 N3 C2 S1 0.6(4) .
C1 S1 C2 N3 -0.5(3) .
C1 S1 C2 C3 178.3(3) .
N3 C2 C3 C10 174.5(3) .
S1 C2 C3 C10 -4.1(5) .
N3 C2 C3 C8 -4.5(5) .
S1 C2 C3 C8 176.8(3) .
Cu1 O4 C4 O3 144.8(3) .
Cu1 O4 C4 C13 -37.9(4) .
C12 N2 C5 C10 -1.8(5) .
Cu1 N2 C5 C10 175.5(3) .
N4 C1 C6 C9 -14.6(5) .
S1 C1 C6 C9 161.9(3) .
N4 C1 C6 C14 167.6(3) .
S1 C1 C6 C14 -15.8(5) .
Cu1 O2 C7 O1 178.3(2) .
Cu1 O2 C7 C13 -1.6(4) .
Cu2 O1 C7 O2 5.7(5) .
Cu2 O1 C7 C13 -174.4(2) .
C10 C3 C8 C12 -0.1(5) .
C2 C3 C8 C12 178.9(3) .
C14 C6 C9 C11 1.9(5) .
C1 C6 C9 C11 -175.9(3) .
N2 C5 C10 C3 0.3(6) .
C8 C3 C10 C5 0.6(5) .
C2 C3 C10 C5 -178.4(3) .
C15 N1 C11 C9 -1.2(5) .
Cu2 N1 C11 C9 178.3(3) 1_544
C6 C9 C11 N1 -0.6(5) .
C5 N2 C12 C8 2.3(5) .
Cu1 N2 C12 C8 -175.0(3) .
C3 C8 C12 N2 -1.4(5) .
O2 C7 C13 C4 -44.1(4) .
O1 C7 C13 C4 135.9(3) .
O3 C4 C13 C7 -113.4(4) .
O4 C4 C13 C7 69.2(4) .
C9 C6 C14 C15 -1.4(5) .
C1 C6 C14 C15 176.3(3) .
C11 N1 C15 C14 1.8(5) .
Cu2 N1 C15 C14 -177.7(3) 1_544
C6 C14 C15 N1 -0.5(6) .
